N-[[4-(2-chloro-4-fluorophenyl)thiadiazol-5-yl]methyl]propan-1-amine

C12H13ClFN3S — CID 65208950

IUPACN-[[4-(2-chloro-4-fluorophenyl)thiadiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1snnc1-c1ccc(F)cc1Cl
InChIInChI=1S/C12H13ClFN3S/c1-2-5-15-7-11-12(16-17-18-11)9-4-3-8(14)6-10(9)13/h3-4,6,15H,2,5,7H2,1H3
InChIKeyUMEICRICRBWIQN-UHFFFAOYSA-N
MW285.77 g/mol
LogP3.50
Rot. Bonds5

About N-[[4-(2-chloro-4-fluorophenyl)thiadiazol-5-yl]methyl]propan-1-amine

N-[[4-(2-chloro-4-fluorophenyl)thiadiazol-5-yl]methyl]propan-1-amine (PubChem CID 65208950) has the molecular formula C12H13ClFN3S and a molecular weight of 285.77 g/mol. Its IUPAC name is N-[[4-(2-chloro-4-fluorophenyl)thiadiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(2-chloro-4-fluorophenyl)thiadiazol-5-yl]methyl]propan-1-amine
PubChem CID65208950
Molecular FormulaC12H13ClFN3S
Molecular Weight285.77 g/mol
Exact Mass285.05
IUPAC NameN-[[4-(2-chloro-4-fluorophenyl)thiadiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1snnc1-c1ccc(F)cc1Cl
InChIInChI=1S/C12H13ClFN3S/c1-2-5-15-7-11-12(16-17-18-11)9-4-3-8(14)6-10(9)13/h3-4,6,15H,2,5,7H2,1H3
InChIKeyUMEICRICRBWIQN-UHFFFAOYSA-N
XLogP3.50
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-chloro-4-fluorophenyl)thiadiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(2-chloro-4-fluorophenyl)thiadiazol-5-yl]methyl]propan-1-amine (CID 65208950) is N-[[4-(2-chloro-4-fluorophenyl)thiadiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(2-chloro-4-fluorophenyl)thiadiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(2-chloro-4-fluorophenyl)thiadiazol-5-yl]methyl]propan-1-amine is CCCNCc1snnc1-c1ccc(F)cc1Cl.
What is the InChIKey of N-[[4-(2-chloro-4-fluorophenyl)thiadiazol-5-yl]methyl]propan-1-amine?
The InChIKey is UMEICRICRBWIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3S/c1-2-5-15-7-11-12(16-17-18-11)9-4-3-8(14)6-10(9)13/h3-4,6,15H,2,5,7H2,1H3.
What are the key properties of N-[[4-(2-chloro-4-fluorophenyl)thiadiazol-5-yl]methyl]propan-1-amine?
N-[[4-(2-chloro-4-fluorophenyl)thiadiazol-5-yl]methyl]propan-1-amine has a molecular weight of 285.77 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-chloro-4-fluorophenyl)thiadiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 65208950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).